N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C22H16ClF4N5O2 — CID 146507818

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H16ClF4N5O2/c1-12(20(24)25)32-11-30-18-7-13(6-17(19(18)32)14-8-28-10-29-9-14)21(33)31-15-2-4-16(5-3-15)34-22(23,26)27/h2-12,20H,1H3,(H,31,33)/t12-/m1/s1
InChIKeyBMYBZYNFHSITMK-GFCCVEGCSA-N
MW493.85 g/mol
LogP5.74
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507818) has the molecular formula C22H16ClF4N5O2 and a molecular weight of 493.85 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507818
Molecular FormulaC22H16ClF4N5O2
Molecular Weight493.85 g/mol
Exact Mass493.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C22H16ClF4N5O2/c1-12(20(24)25)32-11-30-18-7-13(6-17(19(18)32)14-8-28-10-29-9-14)21(33)31-15-2-4-16(5-3-15)34-22(23,26)27/h2-12,20H,1H3,(H,31,33)/t12-/m1/s1
InChIKeyBMYBZYNFHSITMK-GFCCVEGCSA-N
XLogP5.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.85
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507818) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@H](C(F)F)n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is BMYBZYNFHSITMK-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H16ClF4N5O2/c1-12(20(24)25)32-11-30-18-7-13(6-17(19(18)32)14-8-28-10-29-9-14)21(33)31-15-2-4-16(5-3-15)34-22(23,26)27/h2-12,20H,1H3,(H,31,33)/t12-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 493.85 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R)-1,1-difluoropropan-2-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).